3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide

C20H15F2N5O3S — CID 71719223

IUPAC3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C20H15F2N5O3S/c1-27-17(6-9-25-27)15-10-13(21)2-4-18(15)30-19-5-3-14(11-16(19)22)31(28,29)26-20-7-8-23-12-24-20/h2-12H,1H3,(H,23,24,26)
InChIKeySKFQAZYJVRZYKS-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.75
Rot. Bonds6

About 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide

3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71719223) has the molecular formula C20H15F2N5O3S and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71719223
Molecular FormulaC20H15F2N5O3S
Molecular Weight443.44 g/mol
Exact Mass443.09
IUPAC Name3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C20H15F2N5O3S/c1-27-17(6-9-25-27)15-10-13(21)2-4-18(15)30-19-5-3-14(11-16(19)22)31(28,29)26-20-7-8-23-12-24-20/h2-12H,1H3,(H,23,24,26)
InChIKeySKFQAZYJVRZYKS-UHFFFAOYSA-N
XLogP3.75
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide (CID 71719223) is 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide is Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1F.
What is the InChIKey of 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is SKFQAZYJVRZYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3S/c1-27-17(6-9-25-27)15-10-13(21)2-4-18(15)30-19-5-3-14(11-16(19)22)31(28,29)26-20-7-8-23-12-24-20/h2-12H,1H3,(H,23,24,26).
What are the key properties of 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 443.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71719223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).